============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 15 1.000 1.260 -11.787 6.180 -99.200 -91.000 HIS 19 0.900 9.133 -8.770 1.577 -99.200 -91.000 TYR 22 0.840 -0.694 -5.944 -3.834 -99.200 -91.000 PHE 26 1.000 -2.340 -0.544 -6.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1beiA13 ARG 1 HA 0.00 -0.04 0.17 -0.75 4.34 3.72 1beiA13 ARG 1 HB2 0.00 -0.02 0.11 -0.04 1.90 1.96 1beiA13 ARG 1 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 1beiA13 ARG 1 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 1beiA13 ARG 1 HG3 0.00 -0.01 0.04 -0.04 1.67 1.67 1beiA13 ARG 1 HD2 0.00 -0.01 0.02 -0.04 3.22 3.20 1beiA13 ARG 1 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1beiA13 SER 2 H 0.01 0.27 0.16 -0.55 8.46 8.35 1beiA13 SER 2 HA 0.01 0.09 0.62 -0.75 4.49 4.45 1beiA13 SER 2 HB2 0.01 -0.07 -0.09 -0.04 3.95 3.76 1beiA13 SER 2 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 1beiA13 CYS 3 H 0.01 0.22 0.04 -0.55 8.50 8.21 1beiA13 CYS 3 HA 0.02 0.18 0.80 -0.75 4.58 4.82 1beiA13 CYS 3 HB2 0.01 0.02 0.02 -0.04 2.97 2.98 1beiA13 CYS 3 HB3 0.01 -0.10 -0.09 -0.04 2.97 2.76 1beiA13 ILE 4 H 0.02 0.29 0.08 -0.55 8.25 8.09 1beiA13 ILE 4 HA 0.02 0.09 0.94 -0.75 4.18 4.47 1beiA13 ILE 4 HB 0.01 0.07 0.08 -0.04 1.89 2.00 1beiA13 ILE 4 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 1beiA13 ILE 4 HG13 0.02 -0.05 0.10 -0.04 1.21 1.25 1beiA13 ILE 4 HG23 0.01 0.00 -0.14 -0.04 0.93 0.75 1beiA13 ILE 4 HD13 0.01 0.02 -0.24 -0.04 0.88 0.63 1beiA13 ASP 5 H 0.02 0.10 0.19 -0.55 8.40 8.17 1beiA13 ASP 5 HA 0.07 0.07 0.56 -0.75 4.63 4.57 1beiA13 ASP 5 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 1beiA13 ASP 5 HB3 0.05 0.06 0.31 -0.04 2.70 3.08 1beiA13 THR 6 H 0.09 0.66 0.42 -0.55 8.28 8.90 1beiA13 THR 6 HA -0.02 0.16 0.73 -0.75 4.39 4.51 1beiA13 THR 6 HB -0.13 -0.01 0.20 -0.04 4.32 4.34 1beiA13 THR 6 HG23 0.01 0.03 -0.15 -0.04 1.22 1.07 1beiA13 ILE 7 H 0.03 0.09 0.09 -0.55 8.25 7.92 1beiA13 ILE 7 HA -0.03 0.29 0.89 -0.75 4.18 4.58 1beiA13 ILE 7 HB 0.16 -0.00 -0.27 -0.04 1.89 1.75 1beiA13 ILE 7 HG12 0.06 -0.09 -0.17 -0.04 1.49 1.24 1beiA13 ILE 7 HG13 -0.03 0.17 -0.16 -0.04 1.21 1.15 1beiA13 ILE 7 HG23 0.10 -0.01 -0.36 -0.04 0.93 0.63 1beiA13 ILE 7 HD13 -0.05 0.02 0.05 -0.04 0.88 0.86 1beiA13 PRO 8 HA -0.03 0.10 0.68 -0.51 4.44 4.68 1beiA13 PRO 8 HB2 -0.05 -0.08 0.05 -0.04 2.28 2.17 1beiA13 PRO 8 HB3 -0.04 0.13 0.14 -0.04 2.02 2.21 1beiA13 PRO 8 HG2 -0.08 -0.09 0.19 -0.04 2.03 2.00 1beiA13 PRO 8 HG3 -0.06 0.13 0.10 -0.04 2.03 2.16 1beiA13 PRO 8 HD2 -0.05 0.17 0.23 -0.04 3.68 3.99 1beiA13 PRO 8 HD3 -0.04 0.19 0.06 -0.04 3.65 3.82 1beiA13 LYS 9 H -0.02 0.30 0.09 -0.55 8.42 8.24 1beiA13 LYS 9 HA -0.01 0.06 0.23 -0.75 4.32 3.84 1beiA13 LYS 9 HB2 -0.02 0.03 0.11 -0.04 1.87 1.96 1beiA13 LYS 9 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.71 1beiA13 LYS 9 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.43 1beiA13 LYS 9 HG3 -0.02 0.08 0.00 -0.04 1.46 1.48 1beiA13 LYS 9 HD2 -0.05 -0.00 -0.14 -0.04 1.69 1.45 1beiA13 LYS 9 HD3 -0.07 -0.08 -0.69 -0.04 1.68 0.81 1beiA13 LYS 9 HE2 -0.09 -0.14 -0.05 -0.04 2.99 2.67 1beiA13 LYS 9 HE3 -0.06 0.32 -0.11 -0.04 2.99 3.10 1beiA13 SER 10 H -0.04 -0.01 -0.76 -0.55 8.46 7.10 1beiA13 SER 10 HA -0.08 0.06 0.25 -0.75 4.49 3.97 1beiA13 SER 10 HB2 -0.04 -0.02 0.02 -0.04 3.95 3.87 1beiA13 SER 10 HB3 -0.06 0.04 -0.04 -0.04 3.93 3.83 1beiA13 ARG 11 H -0.09 0.67 -0.25 -0.55 8.46 8.24 1beiA13 ARG 11 HA -0.13 0.11 0.57 -0.75 4.34 4.13 1beiA13 ARG 11 HB2 -0.23 0.00 0.11 -0.04 1.90 1.74 1beiA13 ARG 11 HB3 -0.36 -0.01 -0.05 -0.04 1.80 1.34 1beiA13 ARG 11 HG2 -1.02 0.00 0.03 -0.04 1.67 0.64 1beiA13 ARG 11 HG3 -1.20 -0.02 0.10 -0.04 1.67 0.50 1beiA13 ARG 11 HD2 -0.15 0.01 0.04 -0.04 3.22 3.08 1beiA13 ARG 11 HD3 -0.20 0.00 0.02 -0.04 3.22 3.01 1beiA13 CYS 12 H -0.06 0.25 -0.52 -0.55 8.50 7.63 1beiA13 CYS 12 HA 0.11 0.06 0.52 -0.75 4.58 4.51 1beiA13 CYS 12 HB2 0.00 0.05 0.07 -0.04 2.97 3.06 1beiA13 CYS 12 HB3 0.05 -0.00 -0.02 -0.04 2.97 2.96 1beiA13 THR 13 H -0.05 0.16 -1.01 -0.55 8.28 6.82 1beiA13 THR 13 HA -0.20 0.13 0.42 -0.75 4.39 3.98 1beiA13 THR 13 HB -0.28 0.21 0.16 -0.04 4.32 4.37 1beiA13 THR 13 HG23 -0.08 -0.04 0.01 -0.04 1.22 1.07 1beiA13 ALA 14 H -0.34 0.20 0.17 -0.55 8.40 7.88 1beiA13 ALA 14 HA -0.03 0.15 0.35 -0.75 4.34 4.06 1beiA13 ALA 14 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1beiA13 PHE 15 H -0.43 -0.00 -0.55 -0.55 8.34 6.80 1beiA13 PHE 15 HA 0.11 0.11 0.34 -0.75 4.62 4.43 1beiA13 PHE 15 HB2 0.07 0.02 -0.03 -0.04 3.15 3.17 1beiA13 PHE 15 HB3 0.06 0.05 0.02 -0.04 3.06 3.16 1beiA13 PHE 15 HD2 0.04 0.02 -0.05 -0.04 7.28 7.25 1beiA13 PHE 15 HE2 0.02 0.03 0.01 -0.04 7.38 7.39 1beiA13 PHE 15 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1beiA13 GLN 16 H 0.12 0.39 -0.22 -0.55 8.47 8.21 1beiA13 GLN 16 HA 0.19 0.07 0.77 -0.75 4.36 4.64 1beiA13 GLN 16 HB2 0.24 0.16 0.21 -0.04 2.15 2.71 1beiA13 GLN 16 HB3 0.35 -0.08 0.20 -0.04 2.02 2.45 1beiA13 GLN 16 HG2 0.25 -0.16 -0.24 -0.04 2.40 2.22 1beiA13 GLN 16 HG3 0.15 0.01 0.06 -0.04 2.39 2.57 1beiA13 GLN 16 HE21 0.20 0.00 -0.08 -0.04 6.97 7.05 1beiA13 GLN 16 HE22 0.22 0.00 -0.01 -0.04 7.69 7.87 1beiA13 CYS 17 H 0.06 0.62 -0.19 -0.55 8.50 8.45 1beiA13 CYS 17 HA 0.02 -0.02 0.34 -0.75 4.58 4.18 1beiA13 CYS 17 HB2 -0.00 0.19 -0.21 -0.04 2.97 2.91 1beiA13 CYS 17 HB3 -0.00 0.02 -0.04 -0.04 2.97 2.91 1beiA13 LYS 18 H 0.00 0.10 -0.55 -0.55 8.42 7.42 1beiA13 LYS 18 HA -0.14 0.25 0.83 -0.75 4.32 4.50 1beiA13 LYS 18 HB2 -0.09 -0.00 -0.06 -0.04 1.87 1.68 1beiA13 LYS 18 HB3 -0.29 0.04 -0.02 -0.04 1.79 1.48 1beiA13 LYS 18 HG2 -0.18 0.03 0.11 -0.04 1.46 1.38 1beiA13 LYS 18 HG3 -0.11 -0.03 0.01 -0.04 1.46 1.29 1beiA13 LYS 18 HD2 -0.29 -0.02 -0.05 -0.04 1.69 1.29 1beiA13 LYS 18 HD3 -0.93 0.02 -0.09 -0.04 1.68 0.64 1beiA13 LYS 18 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1beiA13 LYS 18 HE3 -0.10 0.01 0.03 -0.04 2.99 2.89 1beiA13 HIS 19 H 0.01 -0.12 -0.33 -0.55 8.41 7.43 1beiA13 HIS 19 HA -0.00 0.21 0.88 -0.75 4.63 4.96 1beiA13 HIS 19 HB2 0.05 0.18 0.17 -0.04 3.26 3.62 1beiA13 HIS 19 HB3 0.02 -0.06 0.08 -0.04 3.20 3.19 1beiA13 HIS 19 HD2 0.07 0.17 0.04 -0.04 6.97 7.21 1beiA13 HIS 19 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 1beiA13 SER 20 H 0.06 0.44 0.22 -0.55 8.46 8.64 1beiA13 SER 20 HA -0.10 0.18 0.76 -0.75 4.49 4.57 1beiA13 SER 20 HB2 -0.04 -0.03 0.29 -0.04 3.95 4.14 1beiA13 SER 20 HB3 -0.52 -0.02 0.06 -0.04 3.93 3.41 1beiA13 MET 21 H -0.11 0.40 -0.15 -0.55 8.47 8.07 1beiA13 MET 21 HA -0.17 0.09 0.16 -0.75 4.52 3.85 1beiA13 MET 21 HB2 -0.09 0.02 0.05 -0.04 2.15 2.09 1beiA13 MET 21 HB3 -0.11 0.01 -0.00 -0.04 2.03 1.89 1beiA13 MET 21 HG2 -0.06 0.05 -0.15 -0.04 2.63 2.43 1beiA13 MET 21 HG3 -0.06 0.02 -0.06 -0.04 2.56 2.42 1beiA13 MET 21 HE3 -0.09 -0.03 -0.20 -0.04 2.10 1.74 1beiA13 TYR 23 H -0.82 0.44 0.14 -0.55 8.29 7.50 1beiA13 TYR 23 HA -0.21 -0.07 0.25 -0.75 4.56 3.78 1beiA13 TYR 23 HB2 0.00 0.07 -0.06 -0.04 3.06 3.04 1beiA13 TYR 23 HB3 0.11 -0.08 -0.12 -0.04 2.98 2.85 1beiA13 TYR 23 HD2 0.17 0.02 0.04 -0.04 7.15 7.34 1beiA13 TYR 23 HE2 0.10 0.01 0.03 -0.04 6.85 6.94 1beiA13 ARG 24 H -0.08 0.47 0.21 -0.55 8.46 8.52 1beiA13 ARG 24 HA -0.01 0.01 0.21 -0.75 4.34 3.80 1beiA13 ARG 24 HB2 -0.05 0.15 -0.01 -0.04 1.90 1.95 1beiA13 ARG 24 HB3 -0.08 -0.02 -0.20 -0.04 1.80 1.45 1beiA13 ARG 24 HG2 0.00 -0.17 0.04 -0.04 1.67 1.50 1beiA13 ARG 24 HG3 -0.03 0.07 -0.15 -0.04 1.67 1.53 1beiA13 ARG 24 HD2 -0.02 -0.14 -0.09 -0.04 3.22 2.93 1beiA13 ARG 24 HD3 -0.03 0.26 0.03 -0.04 3.22 3.44 1beiA13 LEU 25 H -0.25 -0.05 -1.41 -0.55 8.37 6.11 1beiA13 LEU 25 HA -0.11 0.31 0.77 -0.75 4.35 4.56 1beiA13 LEU 25 HB2 -0.24 -0.10 -0.33 -0.04 1.64 0.93 1beiA13 LEU 25 HB3 -0.41 -0.17 -0.16 -0.04 1.64 0.86 1beiA13 LEU 25 HG -0.11 0.01 -0.23 -0.04 1.64 1.26 1beiA13 LEU 25 HD13 -0.08 0.03 -0.03 -0.04 0.93 0.81 1beiA13 LEU 25 HD23 -0.13 0.03 -0.07 -0.04 0.89 0.68 1beiA13 SER 26 H -0.34 0.05 -0.01 -0.55 8.46 7.61 1beiA13 SER 26 HA 0.03 0.21 0.67 -0.75 4.49 4.64 1beiA13 SER 26 HB2 0.12 -0.01 -0.01 -0.04 3.95 4.00 1beiA13 SER 26 HB3 0.11 0.03 0.14 -0.04 3.93 4.17 1beiA13 PHE 27 H -0.07 0.31 0.11 -0.55 8.34 8.14 1beiA13 PHE 27 HA 0.03 0.28 1.02 -0.75 4.62 5.20 1beiA13 PHE 27 HB2 0.12 -0.03 0.05 -0.04 3.15 3.24 1beiA13 PHE 27 HB3 0.05 -0.03 -0.06 -0.04 3.06 2.99 1beiA13 PHE 27 HD2 0.15 0.05 -0.32 -0.04 7.28 7.13 1beiA13 PHE 27 HE2 0.11 0.04 -0.03 -0.04 7.38 7.47 1beiA13 PHE 27 HZ 0.05 0.04 -0.01 -0.04 7.32 7.36 1beiA13 CYS 28 H 0.11 0.68 0.00 -0.55 8.50 8.75 1beiA13 CYS 28 HA 0.08 0.13 0.82 -0.75 4.58 4.86 1beiA13 CYS 28 HB2 0.05 0.04 -0.03 -0.04 2.97 2.99 1beiA13 CYS 28 HB3 0.06 0.02 -0.07 -0.04 2.97 2.94 1beiA13 ARG 29 H 0.08 0.29 -0.90 -0.55 8.46 7.38 1beiA13 ARG 29 HA 0.03 0.07 0.17 -0.75 4.34 3.85 1beiA13 ARG 29 HB2 0.04 -0.11 -0.50 -0.04 1.90 1.28 1beiA13 ARG 29 HB3 0.02 0.10 -0.34 -0.04 1.80 1.55 1beiA13 ARG 29 HG2 0.03 -0.10 -0.08 -0.04 1.67 1.48 1beiA13 ARG 29 HG3 0.03 0.01 -0.08 -0.04 1.67 1.60 1beiA13 ARG 29 HD2 0.07 -0.24 -0.34 -0.04 3.22 2.68 1beiA13 ARG 29 HD3 0.08 0.21 -0.10 -0.04 3.22 3.37 1beiA13 LYS 30 H 0.03 -0.00 -0.32 -0.55 8.42 7.57 1beiA13 LYS 30 HA 0.01 0.26 0.63 -0.75 4.32 4.46 1beiA13 LYS 30 HB2 0.01 -0.17 0.10 -0.04 1.87 1.77 1beiA13 LYS 30 HB3 0.01 0.09 -0.04 -0.04 1.79 1.80 1beiA13 LYS 30 HG2 0.01 -0.13 -0.11 -0.04 1.46 1.19 1beiA13 LYS 30 HG3 0.01 0.06 0.08 -0.04 1.46 1.57 1beiA13 LYS 30 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 1beiA13 LYS 30 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.51 1beiA13 LYS 30 HE2 0.01 0.04 0.12 -0.04 2.99 3.11 1beiA13 LYS 30 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 1beiA13 THR 31 H 0.02 -0.07 -0.07 -0.55 8.28 7.61 1beiA13 THR 31 HA 0.00 0.05 0.32 -0.75 4.39 4.00 1beiA13 THR 31 HB 0.03 -0.18 0.02 -0.04 4.32 4.16 1beiA13 THR 31 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 1beiA13 CYS 32 H 0.01 0.29 -0.66 -0.55 8.50 7.61 1beiA13 CYS 32 HA -0.00 0.15 0.88 -0.75 4.58 4.85 1beiA13 CYS 32 HB2 0.02 -0.09 -0.08 -0.04 2.97 2.77 1beiA13 CYS 32 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.82 1beiA13 GLY 33 H 0.01 0.01 -0.15 -0.55 8.43 7.76 1beiA13 GLY 33 HA2 0.00 0.10 0.47 -0.51 4.01 4.08 1beiA13 GLY 33 HA3 -0.00 0.12 0.88 -0.51 4.01 4.50 1beiA13 THR 34 H 0.00 0.17 0.16 -0.55 8.28 8.07 1beiA13 THR 34 HA -0.02 0.21 0.63 -0.75 4.39 4.45 1beiA13 THR 34 HB -0.03 0.23 -0.21 -0.04 4.32 4.26 1beiA13 THR 34 HG23 -0.00 -0.02 -0.43 -0.04 1.22 0.72 1beiA13 CYS 35 H 0.00 0.13 -0.07 -0.55 8.50 8.01 1beiA13 CYS 35 HA -0.00 0.26 0.62 -0.75 4.58 4.71 1beiA13 CYS 35 HB2 0.01 0.04 0.02 -0.04 2.97 3.00 1beiA13 CYS 35 HB3 0.01 0.06 -0.10 -0.04 2.97 2.90